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Showing metabocard for Aminomethanol (HMDB0248322)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:35:13 UTC
Update Date2021-09-26 22:58:32 UTC
HMDB IDHMDB0248322
Secondary Accession NumbersNone
Metabolite Identification
Common NameAminomethanol
DescriptionAminomethanol belongs to the class of organic compounds known as hemiaminals. Hemiaminals are compounds comprising the hemiaminal functional group, with the general formula R2C(OH)NR2 where R can by a hydrogen or an alkyl group. Based on a literature review very few articles have been published on Aminomethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aminomethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aminomethanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248322 (Aminomethanol)


  Mrv1652308032002102D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
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3D MOL for HMDB0248322 (Aminomethanol)

HMDB0248322
     RDKit          3D
Aminomethanol
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.9951   -0.2982   -0.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -0.4166   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    0.7370    0.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -0.3499    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    0.6623   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -0.5409   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -1.2820    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909    1.4882   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
M  END
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3D SDF for HMDB0248322 (Aminomethanol)


  Mrv1652308032002102D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248322

> <DATABASE_NAME>
hmdb

> <SMILES>
NCO

> <INCHI_IDENTIFIER>
InChI=1S/CH5NO/c2-1-3/h3H,1-2H2

> <INCHI_KEY>
XMYQHJDBLRZMLW-UHFFFAOYSA-N

> <FORMULA>
CH5NO

> <MOLECULAR_WEIGHT>
47.057

> <EXACT_MASS>
47.037113785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
4.705398934269304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aminomethanol

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-1.205459935

> <ALOGPS_LOGS>
1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.347493690234266

> <JCHEM_PKA_STRONGEST_BASIC>
9.135165955088755

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
11.0206

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanolamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248322 (Aminomethanol)

HMDB0248322
     RDKit          3D
Aminomethanol
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.9951   -0.2982   -0.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -0.4166   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    0.7370    0.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -0.3499    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    0.6623   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -0.5409   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -1.2820    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909    1.4882   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
M  END
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PDB for HMDB0248322 (Aminomethanol)

HEADER    PROTEIN                                 03-AUG-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-AUG-20         0                                  
HETATM    1  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.977  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0248322 (Aminomethanol)

COMPND    HMDB0248322
HETATM    1  N1  UNL     1       0.995  -0.298  -0.269  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.451  -0.417  -0.070  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.813   0.737   0.631  1.00  0.00           O  
HETATM    4  H1  UNL     1       1.392  -0.350   0.714  1.00  0.00           H  
HETATM    5  H2  UNL     1       1.259   0.662  -0.603  1.00  0.00           H  
HETATM    6  H3  UNL     1      -0.998  -0.541  -1.011  1.00  0.00           H  
HETATM    7  H4  UNL     1      -0.593  -1.282   0.621  1.00  0.00           H  
HETATM    8  H5  UNL     1      -0.791   1.488  -0.013  1.00  0.00           H  
CONECT    1    2    4    5
CONECT    2    3    6    7
CONECT    3    8
END
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SMILES for HMDB0248322 (Aminomethanol)

NCO
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INCHI for HMDB0248322 (Aminomethanol)

InChI=1S/CH5NO/c2-1-3/h3H,1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaCH5NO
Average Molecular Weight47.057
Monoisotopic Molecular Weight47.037113785
IUPAC Nameaminomethanol
Traditional Namemethanolamine
CAS Registry NumberNot Available
SMILES
NCO
InChI Identifier
InChI=1S/CH5NO/c2-1-3/h3H,1-2H2
InChI KeyXMYQHJDBLRZMLW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hemiaminals. Hemiaminals are compounds comprising the hemiaminal functional group, with the general formula R2C(OH)NR2 where R can by a hydrogen or an alkyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentHemiaminals
Alternative Parents
Substituents
  • Hemiaminal
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.7ALOGPS
logP-1.2ChemAxon
logS1.27ALOGPS
pKa (Strongest Acidic)15.35ChemAxon
pKa (Strongest Basic)9.14ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.02 m³·mol⁻¹ChemAxon
Polarizability4.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+114.28530932474
DeepCCS[M-H]-112.48330932474
DeepCCS[M-2H]-147.72530932474
DeepCCS[M+Na]+121.24830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AminomethanolNCO1291.5Standard polar33892256
AminomethanolNCO563.4Standard non polar33892256
AminomethanolNCO718.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aminomethanol,2TMS,isomer #1C[Si](C)(C)NCO[Si](C)(C)C943.1Semi standard non polar33892256
Aminomethanol,2TMS,isomer #1C[Si](C)(C)NCO[Si](C)(C)C947.1Standard non polar33892256
Aminomethanol,2TMS,isomer #1C[Si](C)(C)NCO[Si](C)(C)C956.5Standard polar33892256
Aminomethanol,2TMS,isomer #2C[Si](C)(C)N(CO)[Si](C)(C)C1028.1Semi standard non polar33892256
Aminomethanol,2TMS,isomer #2C[Si](C)(C)N(CO)[Si](C)(C)C1042.4Standard non polar33892256
Aminomethanol,2TMS,isomer #2C[Si](C)(C)N(CO)[Si](C)(C)C1113.2Standard polar33892256
Aminomethanol,3TMS,isomer #1C[Si](C)(C)OCN([Si](C)(C)C)[Si](C)(C)C1187.9Semi standard non polar33892256
Aminomethanol,3TMS,isomer #1C[Si](C)(C)OCN([Si](C)(C)C)[Si](C)(C)C1151.2Standard non polar33892256
Aminomethanol,3TMS,isomer #1C[Si](C)(C)OCN([Si](C)(C)C)[Si](C)(C)C1005.3Standard polar33892256
Aminomethanol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCO[Si](C)(C)C(C)(C)C1377.4Semi standard non polar33892256
Aminomethanol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCO[Si](C)(C)C(C)(C)C1379.0Standard non polar33892256
Aminomethanol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCO[Si](C)(C)C(C)(C)C1279.6Standard polar33892256
Aminomethanol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CO)[Si](C)(C)C(C)(C)C1415.4Semi standard non polar33892256
Aminomethanol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CO)[Si](C)(C)C(C)(C)C1422.0Standard non polar33892256
Aminomethanol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CO)[Si](C)(C)C(C)(C)C1357.4Standard polar33892256
Aminomethanol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1779.8Semi standard non polar33892256
Aminomethanol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1798.3Standard non polar33892256
Aminomethanol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1451.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aminomethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9000000000-4c6c3aace50791df47ab2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminomethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminomethanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminomethanol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminomethanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminomethanol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethanol 10V, Positive-QTOFsplash10-000t-9000000000-2cb9e8dad9dc95d29e402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethanol 20V, Positive-QTOFsplash10-000t-9000000000-2b760208ec2cf69715c32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethanol 40V, Positive-QTOFsplash10-001j-9000000000-025b52525c66d0563bfc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethanol 10V, Negative-QTOFsplash10-0002-9000000000-ae4381073a00005b238d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethanol 20V, Negative-QTOFsplash10-0002-9000000000-ae4381073a00005b238d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethanol 40V, Negative-QTOFsplash10-0006-9000000000-d8fc531f6bc6af3d7fb42021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4925662
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAminomethanol
METLIN IDNot Available
PubChem Compound6420096
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]